Geometry & MOs

Info

ID:	134182
PubChem CID:	51658549
Reduced:	O2N3C28H33 (1)
Stoich.:	A2B3C28D33 (1)
Weight, g/mol:	356.161031
ΔH_f, kcal/mol:	-8.89
Dipole, Da:	5.8
IP(EA), eV:	-7.88(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-2,5-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-4-ium-7-one

Drug info:

PubChemData

Smile

C[C@H](CNC(=O)COC(C1=CC=CC=C1)C2=CC=CC=C2)N3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations